[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol

C22H23NO7 — CID 10431871

IUPAC[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol
SMILESCOc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2CO)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H23NO7/c1-25-18-4-11(5-19(26-2)22(18)27-3)20-12-6-16-17(29-10-28-16)7-13(12)21-15(9-30-23-21)14(20)8-24/h4-7,14-15,20,24H,8-10H2,1-3H3/t14-,15-,20+/m0/s1
InChIKeySNIJRHNOOMNBMQ-AUSJPIAWSA-N
MW413.43 g/mol
LogP2.55
Rot. Bonds5

About [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol

[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol (PubChem CID 10431871) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol
PubChem CID10431871
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol
SMILESCOc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2CO)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H23NO7/c1-25-18-4-11(5-19(26-2)22(18)27-3)20-12-6-16-17(29-10-28-16)7-13(12)21-15(9-30-23-21)14(20)8-24/h4-7,14-15,20,24H,8-10H2,1-3H3/t14-,15-,20+/m0/s1
InChIKeySNIJRHNOOMNBMQ-AUSJPIAWSA-N
XLogP2.55
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol?
The IUPAC name of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol (CID 10431871) is [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol?
The canonical SMILES for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol is COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2CO)OCO4)cc(OC)c1OC.
What is the InChIKey of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol?
The InChIKey is SNIJRHNOOMNBMQ-AUSJPIAWSA-N. The full InChI is InChI=1S/C22H23NO7/c1-25-18-4-11(5-19(26-2)22(18)27-3)20-12-6-16-17(29-10-28-16)7-13(12)21-15(9-30-23-21)14(20)8-24/h4-7,14-15,20,24H,8-10H2,1-3H3/t14-,15-,20+/m0/s1.
What are the key properties of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol?
[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol has a molecular weight of 413.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methanol is sourced from PubChem (CID 10431871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).